Quantum Simulation of Helium Hydride Cation in a Solid-State Spin Register

Ya Wang
Florian Dolde
Jacob Biamonte
Ville Bergholm
Sen Yang
Ingmar Jakobi
Philipp Neumann
Alán Aspuru-Guzik
James Whitfield
Jörg Wrachtrup
ACS Nano, 9(2015), 7769–7774


Ab initio computation of molecular properties is one of the most promising applications of quantum computing. While this problem is widely believed to be intractable for classical computers, efficient quantum algorithms exist which have the potential to vastly accelerate research throughput in fields ranging from material science to drug discovery. Using a solid-state quantum register realized in a nitrogen-vacancy (NV) defect in diamond, we compute the bond dissociation curve of the minimal basis helium hydride cation, HeH+. Moreover, we report an energy uncertainty (given our model basis) of the order of 1e–14 hartree, which is 10 orders of magnitude below the desired chemical precision. As NV centers in diamond provide a robust and straightforward platform for quantum information processing, our work provides an important step toward a fully scalable solid-state implementation of a quantum chemistry simulator.